4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one

C12H17N3O2 — CID 65361460

IUPAC4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
SMILESNc1cc(CN2CCCNC(=O)C2)ccc1O
InChIInChI=1S/C12H17N3O2/c13-10-6-9(2-3-11(10)16)7-15-5-1-4-14-12(17)8-15/h2-3,6,16H,1,4-5,7-8,13H2,(H,14,17)
InChIKeyWSMHEKLCTJQJDI-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.30
Rot. Bonds2

About 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one

4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65361460) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID65361460
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
SMILESNc1cc(CN2CCCNC(=O)C2)ccc1O
InChIInChI=1S/C12H17N3O2/c13-10-6-9(2-3-11(10)16)7-15-5-1-4-14-12(17)8-15/h2-3,6,16H,1,4-5,7-8,13H2,(H,14,17)
InChIKeyWSMHEKLCTJQJDI-UHFFFAOYSA-N
XLogP0.30
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77066548
2-amino-4-(thiomorpholin-4-ylmethyl)phenol
CID 43375800
2-amino-4-[(4,4-dimethylazepan-1-yl)methyl]phenol
CID 65283266
4-[(3-amino-4-hydroxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63602866
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361272
4-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 79710765
2-amino-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 62776718
4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one
CID 65360931

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one (CID 65361460) is 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one is Nc1cc(CN2CCCNC(=O)C2)ccc1O.
What is the InChIKey of 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is WSMHEKLCTJQJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-10-6-9(2-3-11(10)16)7-15-5-1-4-14-12(17)8-15/h2-3,6,16H,1,4-5,7-8,13H2,(H,14,17).
What are the key properties of 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one?
4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).